1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 715018
• 分子式: C19H29NO3S
• 平均质量: 351.50346
• 单一同位素质量: 351.18681479
• SMILES: N1(C(=O)CCCc2sccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCCc1cccs1
• InChI: InChI=1S/C19H29NO3S/c1-15-14-20(18(21)6-2-4-17-5-3-13-24-17)10-9-19(15,22)16-7-11-23-12-8-16/h3,5,13,15-16,22H,2,4,6-12,14H2,1H3/t15-,19+/m1/s1
• InChIKey: FTIGSYOGGFZMHV-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-[4-(2-thienyl)butanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1963608
• LogD (pH = 7.4): 2.196361
• Log P: 2.196361
• 摩尔折射率: 96.5509 cm^3
• 极化性: 37.678196 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.85
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5